Swietmanin D
PubChem CID: 46878842
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| Compound Synonyms | Swietmanin D, CHEMBL1075768 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,2S,3R,5R,6R,10S,13S,14S,16S)-13-acetyl-3,14-diacetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C33H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQLWPOGAHZKADH-OHDFGLQGSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Swietmanin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 612.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.55245730909091 |
| Inchi | InChI=1S/C33H40O11/c1-16(34)33-13-20-21-11-25(38)44-27(19-9-10-41-15-19)31(21,6)14-22(42-17(2)35)26(20)32(7,28(33)39)23(12-24(37)40-8)30(4,5)29(33)43-18(3)36/h9-10,13,15,21-23,26-27,29H,11-12,14H2,1-8H3/t21-,22+,23-,26+,27-,29-,31+,32-,33-/m0/s1 |
| Smiles | CC(=O)[C@@]12C=C3[C@@H]4CC(=O)O[C@H]([C@@]4(C[C@H]([C@@H]3[C@@](C1=O)([C@H](C([C@@H]2OC(=O)C)(C)C)CC(=O)OC)C)OC(=O)C)C)C5=COC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients